1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea

C19H16N4O3S5 — CID 11684875

IUPAC1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea
SMILESCc1csc(Sc2ccsc2S(=O)(=O)NC(=O)Nc2sc(C)nc2-c2ccccc2)n1
InChIInChI=1S/C19H16N4O3S5/c1-11-10-28-19(20-11)30-14-8-9-27-17(14)31(25,26)23-18(24)22-16-15(21-12(2)29-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23,24)
InChIKeyHECJNVCCKFKUAJ-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.61
Rot. Bonds6

About 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea

1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea (PubChem CID 11684875) has the molecular formula C19H16N4O3S5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea
PubChem CID11684875
Molecular FormulaC19H16N4O3S5
Molecular Weight508.70 g/mol
Exact Mass507.98
IUPAC Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea
SMILESCc1csc(Sc2ccsc2S(=O)(=O)NC(=O)Nc2sc(C)nc2-c2ccccc2)n1
InChIInChI=1S/C19H16N4O3S5/c1-11-10-28-19(20-11)30-14-8-9-27-17(14)31(25,26)23-18(24)22-16-15(21-12(2)29-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23,24)
InChIKeyHECJNVCCKFKUAJ-UHFFFAOYSA-N
XLogP5.61
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea (CID 11684875) is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea is Cc1csc(Sc2ccsc2S(=O)(=O)NC(=O)Nc2sc(C)nc2-c2ccccc2)n1.
What is the InChIKey of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea?
The InChIKey is HECJNVCCKFKUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S5/c1-11-10-28-19(20-11)30-14-8-9-27-17(14)31(25,26)23-18(24)22-16-15(21-12(2)29-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea?
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea has a molecular weight of 508.70 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 11684875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).