2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid

C15H11N3O4S2 — CID 3832891

IUPAC2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCn1c(=S)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O4S2/c19-14(20)10-3-1-2-4-11(10)16-8-17-12-6-5-9(18(21)22)7-13(12)24-15(17)23/h1-7,16H,8H2,(H,19,20)
InChIKeyGSDKCANZAZMWQO-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.11
Rot. Bonds5

About 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid

2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid (PubChem CID 3832891) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
PubChem CID3832891
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC Name2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCn1c(=S)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O4S2/c19-14(20)10-3-1-2-4-11(10)16-8-17-12-6-5-9(18(21)22)7-13(12)24-15(17)23/h1-7,16H,8H2,(H,19,20)
InChIKeyGSDKCANZAZMWQO-UHFFFAOYSA-N
XLogP4.11
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
CID 54027425
methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939968
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43941017

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid (CID 3832891) is 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid is O=C(O)c1ccccc1NCn1c(=S)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid?
The InChIKey is GSDKCANZAZMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-14(20)10-3-1-2-4-11(10)16-8-17-12-6-5-9(18(21)22)7-13(12)24-15(17)23/h1-7,16H,8H2,(H,19,20).
What are the key properties of 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid?
2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 3832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).