4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole

C27H17N5S2 — CID 141165342

IUPAC4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole
SMILESCc1nc2c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c(-c3ccncc3)cc2s1
InChIInChI=1S/C27H17N5S2/c1-15-29-26-22(33-15)14-18(16-10-12-28-13-11-16)23(25-17-6-2-3-7-19(17)31-32-25)24(26)27-30-20-8-4-5-9-21(20)34-27/h2-14H,1H3,(H,31,32)
InChIKeyKTBQZOKBVYHBLB-UHFFFAOYSA-N
MW475.60 g/mol
LogP7.49
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole

4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole (PubChem CID 141165342) has the molecular formula C27H17N5S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole
PubChem CID141165342
Molecular FormulaC27H17N5S2
Molecular Weight475.60 g/mol
Exact Mass475.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole
SMILESCc1nc2c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c(-c3ccncc3)cc2s1
InChIInChI=1S/C27H17N5S2/c1-15-29-26-22(33-15)14-18(16-10-12-28-13-11-16)23(25-17-6-2-3-7-19(17)31-32-25)24(26)27-30-20-8-4-5-9-21(20)34-27/h2-14H,1H3,(H,31,32)
InChIKeyKTBQZOKBVYHBLB-UHFFFAOYSA-N
XLogP7.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole with MolForge

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Related Compounds

2-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-1,3-thiazole
CID 135559063
US11608337, Example 40
CID 132085886
2-(1H-indazol-5-yl)-1,3-benzothiazole
CID 10634504
N-[3-[6-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 155546640
N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 155566160
6-(4,5,10-Triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine
CID 153521534
2-[1-[[5-(1-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 177664605
2-[[5-(3-fluoro-2-pyridinyl)-2H-indazol-3-yl]methyl]-1,3-thiazole
CID 58540689
5-[1-Ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole
CID 68684997
2-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]-1,3-thiazole
CID 68990792
N,N-dimethyl-1-[[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-amine
CID 69806311
5-[6-(trifluoromethyl)-1H-indazol-4-yl]-1,3-benzothiazole
CID 71735864

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole (CID 141165342) is 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole is Cc1nc2c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c(-c3ccncc3)cc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is KTBQZOKBVYHBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5S2/c1-15-29-26-22(33-15)14-18(16-10-12-28-13-11-16)23(25-17-6-2-3-7-19(17)31-32-25)24(26)27-30-20-8-4-5-9-21(20)34-27/h2-14H,1H3,(H,31,32).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole?
4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 475.60 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-(1H-indazol-3-yl)-2-methyl-6-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 141165342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).