1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea

C20H15ClN4OS — CID 66681363

IUPAC1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C20H15ClN4OS/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26)
InChIKeyREEWPWMKHZPSHV-UHFFFAOYSA-N
MW394.89 g/mol
LogP5.84
Rot. Bonds3

About 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea

1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 66681363) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID66681363
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C20H15ClN4OS/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26)
InChIKeyREEWPWMKHZPSHV-UHFFFAOYSA-N
XLogP5.84
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.89
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-amino-1-[2-(dimethylamino)ethyl]indazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
CID 66680336
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-(3-chlorophenyl)-3-[4-(2-hydroxyethyl)phenyl]urea
CID 61221273
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
CID 168763640
CID 168763640
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 90882051
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987
1-(3-chlorophenyl)-3-[4-[9-[4-[(3-chlorophenyl)carbamoylamino]phenyl]fluoren-9-yl]phenyl]urea
CID 4922946
1-(3-chlorophenyl)-3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]urea
CID 3576575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea (CID 66681363) is 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea is Nc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is REEWPWMKHZPSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26).
What are the key properties of 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea?
1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 394.89 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 66681363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).