(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone

C18H13Cl2N5OS — CID 90695812

IUPAC(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone
SMILESNc1ccc(Cl)c(C(=O)c2sc(Nc3ccc4[nH]ccc4c3)nc2N)c1Cl
InChIInChI=1S/C18H13Cl2N5OS/c19-10-2-3-11(21)14(20)13(10)15(26)16-17(22)25-18(27-16)24-9-1-4-12-8(7-9)5-6-23-12/h1-7,23H,21-22H2,(H,24,25)
InChIKeySCESLRKDXARZJR-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.07
Rot. Bonds4

About (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone

(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 90695812) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone
PubChem CID90695812
Molecular FormulaC18H13Cl2N5OS
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone
SMILESNc1ccc(Cl)c(C(=O)c2sc(Nc3ccc4[nH]ccc4c3)nc2N)c1Cl
InChIInChI=1S/C18H13Cl2N5OS/c19-10-2-3-11(21)14(20)13(10)15(26)16-17(22)25-18(27-16)24-9-1-4-12-8(7-9)5-6-23-12/h1-7,23H,21-22H2,(H,24,25)
InChIKeySCESLRKDXARZJR-UHFFFAOYSA-N
XLogP5.07
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 91581990
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone
CID 18521856
[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 46285742
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
[4-amino-2-(3,5-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285711
1-[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]ethanone
CID 4778814
[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-phenylphenyl)methanone
CID 18522014
[4-amino-2-(3,5-dimethylanilino)-1,3-thiazol-5-yl]-(5-methoxy-1H-indol-3-yl)methanone
CID 46285705
6-chloro-N-(1H-indol-5-yl)pyridazine-3-carboxamide
CID 61250320

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone (CID 90695812) is (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone is Nc1ccc(Cl)c(C(=O)c2sc(Nc3ccc4[nH]ccc4c3)nc2N)c1Cl.
What is the InChIKey of (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone?
The InChIKey is SCESLRKDXARZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c19-10-2-3-11(21)14(20)13(10)15(26)16-17(22)25-18(27-16)24-9-1-4-12-8(7-9)5-6-23-12/h1-7,23H,21-22H2,(H,24,25).
What are the key properties of (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone?
(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 418.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 90695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).