(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C20H17N3O5S2 — CID 16797541

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C20H17N3O5S2/c1-12-22-15(10-29-12)11-30-18-5-3-2-4-16(18)20(25)28-9-14-7-6-13(19(21)24)8-17(14)23(26)27/h2-8,10H,9,11H2,1H3,(H2,21,24)
InChIKeyYVKXOTZIUGWPEU-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.11
Rot. Bonds8

About (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16797541) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16797541
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C20H17N3O5S2/c1-12-22-15(10-29-12)11-30-18-5-3-2-4-16(18)20(25)28-9-14-7-6-13(19(21)24)8-17(14)23(26)27/h2-8,10H,9,11H2,1H3,(H2,21,24)
InChIKeyYVKXOTZIUGWPEU-UHFFFAOYSA-N
XLogP4.11
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 4850415
[2-(Butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 5187438
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate
CID 24818341
6-(((4-methylthiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 3-nitrobenzoate
CID 7267894
1-Cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 3992063
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637550
(4-Fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 7870943
(4-Fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 7872030
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methyl-3-nitrobenzoate
CID 8177148
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16959176
1-(4-Fluorophenyl)ethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 18227988

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16797541) is (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cs1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is YVKXOTZIUGWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-12-22-15(10-29-12)11-30-18-5-3-2-4-16(18)20(25)28-9-14-7-6-13(19(21)24)8-17(14)23(26)27/h2-8,10H,9,11H2,1H3,(H2,21,24).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 443.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16797541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).