S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate

C16H10N4O3S — CID 135619775

IUPACS-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)Sc1nc2ccccc2o1
InChIInChI=1S/C16H10N4O3S/c21-14-13(9-5-1-2-6-10(9)17-14)19-20-15(22)24-16-18-11-7-3-4-8-12(11)23-16/h1-8,17,21H/b20-19+
InChIKeyKEMFKQCKMQHPSU-FMQUCBEESA-N
MW338.35 g/mol
LogP5.01
Rot. Bonds2

About S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate

S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate (PubChem CID 135619775) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate.

Molecular Properties

Compound NameS-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
PubChem CID135619775
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC NameS-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)Sc1nc2ccccc2o1
InChIInChI=1S/C16H10N4O3S/c21-14-13(9-5-1-2-6-10(9)17-14)19-20-15(22)24-16-18-11-7-3-4-8-12(11)23-16/h1-8,17,21H/b20-19+
InChIKeyKEMFKQCKMQHPSU-FMQUCBEESA-N
XLogP5.01
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.35
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 3451445
N-[(2-hydroxy-1H-indol-3-yl)imino]quinoline-2-carboxamide
CID 821634
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
2-ethyl-N-[(2-hydroxy-1H-indol-3-yl)imino]quinoline-4-carboxamide
CID 878835
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 172653603
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-iodobenzamide
CID 615744
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
N-[(2-hydroxy-1H-indol-3-yl)imino]pyridin-1-ium-4-carboxamide acetate
CID 135794083
4-hydroxy-N-[(2-hydroxy-1H-indol-3-yl)imino]pentanamide
CID 3134459
2-ethoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135802167
2-N,5-N-bis[(2-hydroxy-1H-indol-3-yl)imino]pyridine-2,5-dicarboxamide
CID 171983173

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?
The IUPAC name of S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate (CID 135619775) is S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate.
What is the SMILES notation for S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?
The canonical SMILES for S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate is O=C(/N=N/c1c(O)[nH]c2ccccc12)Sc1nc2ccccc2o1.
What is the InChIKey of S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?
The InChIKey is KEMFKQCKMQHPSU-FMQUCBEESA-N. The full InChI is InChI=1S/C16H10N4O3S/c21-14-13(9-5-1-2-6-10(9)17-14)19-20-15(22)24-16-18-11-7-3-4-8-12(11)23-16/h1-8,17,21H/b20-19+.
What are the key properties of S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?
S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate has a molecular weight of 338.35 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate is sourced from PubChem (CID 135619775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).