4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide

C19H16N4O5S2 — CID 23849497

IUPAC4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H16N4O5S2/c1-27-13-6-3-11(4-7-13)14-10-30-19(20-14)22-18(29)21-17(24)12-5-8-16(28-2)15(9-12)23(25)26/h3-10H,1-2H3,(H2,20,21,22,24,29)
InChIKeySVWMATGHCLRBPW-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.86
Rot. Bonds6

About 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide

4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide (PubChem CID 23849497) has the molecular formula C19H16N4O5S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
PubChem CID23849497
Molecular FormulaC19H16N4O5S2
Molecular Weight444.49 g/mol
Exact Mass444.06
IUPAC Name4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H16N4O5S2/c1-27-13-6-3-11(4-7-13)14-10-30-19(20-14)22-18(29)21-17(24)12-5-8-16(28-2)15(9-12)23(25)26/h3-10H,1-2H3,(H2,20,21,22,24,29)
InChIKeySVWMATGHCLRBPW-UHFFFAOYSA-N
XLogP3.86
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113804
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2285767
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
CID 5229385
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide (CID 23849497) is 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is SVWMATGHCLRBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S2/c1-27-13-6-3-11(4-7-13)14-10-30-19(20-14)22-18(29)21-17(24)12-5-8-16(28-2)15(9-12)23(25)26/h3-10H,1-2H3,(H2,20,21,22,24,29).
What are the key properties of 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide?
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 444.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 23849497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).