5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea

C43H37Cl2N7OS2 — CID 159236960

IUPAC5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(C)sc3c2)cn1.Cc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)nc3)cc2s1
InChIInChI=1S/C23H21ClN4OS.C20H16ClN3S/c1-3-25-23(29)28-21-8-7-15(13-26-21)9-16-10-19(17-5-4-6-18(24)12-17)22-20(11-16)30-14(2)27-22;1-12-24-20-17(15-3-2-4-16(21)10-15)8-14(9-18(20)25-12)7-13-5-6-19(22)23-11-13/h4-8,10-13H,3,9H2,1-2H3,(H2,25,26,28,29);2-6,8-11H,7H2,1H3,(H2,22,23)
InChIKeyKTPGTDWNLKWOJO-UHFFFAOYSA-N
MW802.86 g/mol
LogP11.55
Rot. Bonds8

About 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea

5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea (PubChem CID 159236960) has the molecular formula C43H37Cl2N7OS2 and a molecular weight of 802.86 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea
PubChem CID159236960
Molecular FormulaC43H37Cl2N7OS2
Molecular Weight802.86 g/mol
Exact Mass801.19
IUPAC Name5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(C)sc3c2)cn1.Cc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)nc3)cc2s1
InChIInChI=1S/C23H21ClN4OS.C20H16ClN3S/c1-3-25-23(29)28-21-8-7-15(13-26-21)9-16-10-19(17-5-4-6-18(24)12-17)22-20(11-16)30-14(2)27-22;1-12-24-20-17(15-3-2-4-16(21)10-15)8-14(9-18(20)25-12)7-13-5-6-19(22)23-11-13/h4-8,10-13H,3,9H2,1-2H3,(H2,25,26,28,29);2-6,8-11H,7H2,1H3,(H2,22,23)
InChIKeyKTPGTDWNLKWOJO-UHFFFAOYSA-N
XLogP11.55
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.86
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea with MolForge

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Related Compounds

1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
CID 118733147
1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
CID 118733155
1-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
CID 118733162
1-[(E)-[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
CID 118733163
1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]urea
CID 118733164
1-(3-Chlorophenyl)-3-(6-pyridin-2-yl-1,3-benzothiazol-2-yl)urea
CID 166073374
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(4-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70977493
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 89157383
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024430
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127035204
N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 57695118
2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide
CID 57695139

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea (CID 159236960) is 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(C)sc3c2)cn1.Cc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)nc3)cc2s1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea?
The InChIKey is KTPGTDWNLKWOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS.C20H16ClN3S/c1-3-25-23(29)28-21-8-7-15(13-26-21)9-16-10-19(17-5-4-6-18(24)12-17)22-20(11-16)30-14(2)27-22;1-12-24-20-17(15-3-2-4-16(21)10-15)8-14(9-18(20)25-12)7-13-5-6-19(22)23-11-13/h4-8,10-13H,3,9H2,1-2H3,(H2,25,26,28,29);2-6,8-11H,7H2,1H3,(H2,22,23).
What are the key properties of 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea?
5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea has a molecular weight of 802.86 g/mol, XLogP of 11.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;1-[5-[[4-(3-chlorophenyl)-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 159236960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).