ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate

C24H22Cl2FN5O3S2 — CID 25224020

About ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25224020) has the molecular formula C24H22Cl2FN5O3S2 and a molecular weight of 582.51 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 25224020
• Molecular Formula: C24H22Cl2FN5O3S2
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.05
• IUPAC Name: ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nc2ccccc2s1
• InChI: InChI=1S/C24H22Cl2FN5O3S2/c1-3-35-23(34)20-19(22-30-14-6-4-5-7-15(14)36-22)31-24(37-20)32-9-8-13(12(27)10-32)29-21(33)18-17(26)16(25)11(2)28-18/h4-7,12-13,28H,3,8-10H2,1-2H3,(H,29,33)/t12-,13+/m0/s1
• InChIKey: UTHMZCHXBSMLPL-QWHCGFSZSA-N
• XLogP: 5.89
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 25224020) is ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nc2ccccc2s1.

What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is UTHMZCHXBSMLPL-QWHCGFSZSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O3S2/c1-3-35-23(34)20-19(22-30-14-6-4-5-7-15(14)36-22)31-24(37-20)32-9-8-13(12(27)10-32)29-21(33)18-17(26)16(25)11(2)28-18/h4-7,12-13,28H,3,8-10H2,1-2H3,(H,29,33)/t12-,13+/m0/s1.

What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?

ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 582.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25224020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).