1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

C16H10ClN5OS2 — CID 135432263

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESOc1[nH]c2ccccc2c1/N=N/C(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H10ClN5OS2/c17-8-5-6-11-12(7-8)25-16(19-11)20-15(24)22-21-13-9-3-1-2-4-10(9)18-14(13)23/h1-7,18,23H,(H,19,20,24)/b22-21+
InChIKeySZLMCBIKOKACNP-QURGRASLSA-N
MW387.88 g/mol
LogP5.62
Rot. Bonds2

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 135432263) has the molecular formula C16H10ClN5OS2 and a molecular weight of 387.88 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID135432263
Molecular FormulaC16H10ClN5OS2
Molecular Weight387.88 g/mol
Exact Mass387.00
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESOc1[nH]c2ccccc2c1/N=N/C(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H10ClN5OS2/c17-8-5-6-11-12(7-8)25-16(19-11)20-15(24)22-21-13-9-3-1-2-4-10(9)18-14(13)23/h1-7,18,23H,(H,19,20,24)/b22-21+
InChIKeySZLMCBIKOKACNP-QURGRASLSA-N
XLogP5.62
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.88
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
3-[(3,5,6-trichloro-2-pyridinyl)diazenyl]-1H-indol-2-ol
CID 3629318
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(E)-1H-indol-3-ylmethylideneamino]oxyacetamide
CID 143516498
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4167956
N-(6-chloro-1,3-benzothiazol-2-yl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832162
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 135936240
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
4-[(4-chlorobenzoyl)amino]-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 4182686

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 135432263) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is Oc1[nH]c2ccccc2c1/N=N/C(=S)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is SZLMCBIKOKACNP-QURGRASLSA-N. The full InChI is InChI=1S/C16H10ClN5OS2/c17-8-5-6-11-12(7-8)25-16(19-11)20-15(24)22-21-13-9-3-1-2-4-10(9)18-14(13)23/h1-7,18,23H,(H,19,20,24)/b22-21+.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 387.88 g/mol, XLogP of 5.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 135432263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).