1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea

C17H21ClN4O4S2 — CID 90532883

About 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea (PubChem CID 90532883) has the molecular formula C17H21ClN4O4S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
• PubChem CID: 90532883
• Molecular Formula: C17H21ClN4O4S2
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.07
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
• SMILES: COc1ccc(Cl)cc1NC(=O)Nc1nc2c(s1)CN(S(=O)(=O)C(C)C)CC2
• InChI: InChI=1S/C17H21ClN4O4S2/c1-10(2)28(24,25)22-7-6-12-15(9-22)27-17(20-12)21-16(23)19-13-8-11(18)4-5-14(13)26-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,20,21,23)
• InChIKey: QIZIJAAVMRIISL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea (CID 90532883) is 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea is COc1ccc(Cl)cc1NC(=O)Nc1nc2c(s1)CN(S(=O)(=O)C(C)C)CC2.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?

The InChIKey is QIZIJAAVMRIISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S2/c1-10(2)28(24,25)22-7-6-12-15(9-22)27-17(20-12)21-16(23)19-13-8-11(18)4-5-14(13)26-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,20,21,23).

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?

1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea has a molecular weight of 444.97 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-3-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea is sourced from PubChem (CID 90532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).