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-carboxylic acid

C22H18Cl2FN5O3S2 — CID 25223321

IUPAC4-(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-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nc5ccccc5s4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C22H18Cl2FN5O3S2/c1-9-14(23)15(24)16(26-9)19(31)27-11-6-7-30(8-10(11)25)22-29-17(18(35-22)21(32)33)20-28-12-4-2-3-5-13(12)34-20/h2-5,10-11,26H,6-8H2,1H3,(H,27,31)(H,32,33)/t10-,11+/m0/s1
InChIKeyBEJOUHIDGJBSTF-WDEREUQCSA-N
MW554.46 g/mol
LogP5.41
Rot. Bonds5

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 25223321) has the molecular formula C22H18Cl2FN5O3S2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-(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-carboxylic acid
PubChem CID25223321
Molecular FormulaC22H18Cl2FN5O3S2
Molecular Weight554.46 g/mol
Exact Mass553.02
IUPAC Name4-(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-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nc5ccccc5s4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C22H18Cl2FN5O3S2/c1-9-14(23)15(24)16(26-9)19(31)27-11-6-7-30(8-10(11)25)22-29-17(18(35-22)21(32)33)20-28-12-4-2-3-5-13(12)34-20/h2-5,10-11,26H,6-8H2,1H3,(H,27,31)(H,32,33)/t10-,11+/m0/s1
InChIKeyBEJOUHIDGJBSTF-WDEREUQCSA-N
XLogP5.41
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 25223321) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nc5ccccc5s4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is BEJOUHIDGJBSTF-WDEREUQCSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O3S2/c1-9-14(23)15(24)16(26-9)19(31)27-11-6-7-30(8-10(11)25)22-29-17(18(35-22)21(32)33)20-28-12-4-2-3-5-13(12)34-20/h2-5,10-11,26H,6-8H2,1H3,(H,27,31)(H,32,33)/t10-,11+/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 554.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 25223321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).