3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide

C19H15Br2N3O3S2 — CID 1400270

IUPAC3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br
InChIInChI=1S/C19H15Br2N3O3S2/c1-26-15-5-3-10(7-12(15)20)14-9-29-19(22-14)24-18(28)23-17(25)11-4-6-16(27-2)13(21)8-11/h3-9H,1-2H3,(H2,22,23,24,25,28)
InChIKeyVLQWMGNJUQLXHL-UHFFFAOYSA-N
MW557.29 g/mol
LogP5.48
Rot. Bonds5

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

3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 1400270) has the molecular formula C19H15Br2N3O3S2 and a molecular weight of 557.29 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID1400270
Molecular FormulaC19H15Br2N3O3S2
Molecular Weight557.29 g/mol
Exact Mass554.89
IUPAC Name3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br
InChIInChI=1S/C19H15Br2N3O3S2/c1-26-15-5-3-10(7-12(15)20)14-9-29-19(22-14)24-18(28)23-17(25)11-4-6-16(27-2)13(21)8-11/h3-9H,1-2H3,(H2,22,23,24,25,28)
InChIKeyVLQWMGNJUQLXHL-UHFFFAOYSA-N
XLogP5.48
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

T16AInh-A01
CID 135460621
4-Methoxy-N-(4-phenyl-2-thiazolyl)benzamide
CID 668712
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CID 1398263
1-[4-(3-Bromo-4-methoxy-phenyl)-thiazol-2-yl]-3-((E)-3-furan-2-yl-acryloyl)-thiourea
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(2E)-N-{[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-3-phenylprop-2-enamide
CID 1887341
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CID 2109085
N-(4-(4-methoxyphenyl)thiazol-2-yl)-2-(methylsulfonyl)benzamide
CID 4880940
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 14962267
4-methoxy-N-(4-(2-oxo-2-(phenethylamino)ethyl)thiazol-2-yl)benzamide
CID 18567960
3,5-ditert-butyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 73332160
2-Fluoro-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-benzamide
CID 746909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide (CID 1400270) is 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is VLQWMGNJUQLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O3S2/c1-26-15-5-3-10(7-12(15)20)14-9-29-19(22-14)24-18(28)23-17(25)11-4-6-16(27-2)13(21)8-11/h3-9H,1-2H3,(H2,22,23,24,25,28).
What are the key properties of 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 557.29 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1400270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).