3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid

C26H25ClF2N4O4S2 — CID 154556301

IUPAC3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
SMILES[H]/N=C(\C(F)F)N1/C(=N/[H])[C@H](Cc2ncc(CCC(=O)O)s2)S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc21
InChIInChI=1S/C26H25ClF2N4O4S2/c1-36-18-5-3-4-15(22(18)37-2)23-16-10-13(27)6-8-17(16)33(26(31)24(28)29)25(30)19(39-23)11-20-32-12-14(38-20)7-9-21(34)35/h3-6,8,10,12,19,23-24,30-31H,7,9,11H2,1-2H3,(H,34,35)/b30-25+,31-26+/t19-,23-/m0/s1
InChIKeyOATYNOIBOFPZMJ-KMFVTKFISA-N
MW595.09 g/mol
LogP6.30
Rot. Bonds9

About 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 154556301) has the molecular formula C26H25ClF2N4O4S2 and a molecular weight of 595.09 g/mol. Its IUPAC name is 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID154556301
Molecular FormulaC26H25ClF2N4O4S2
Molecular Weight595.09 g/mol
Exact Mass594.10
IUPAC Name3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
SMILES[H]/N=C(\C(F)F)N1/C(=N/[H])[C@H](Cc2ncc(CCC(=O)O)s2)S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc21
InChIInChI=1S/C26H25ClF2N4O4S2/c1-36-18-5-3-4-15(22(18)37-2)23-16-10-13(27)6-8-17(16)33(26(31)24(28)29)25(30)19(39-23)11-20-32-12-14(38-20)7-9-21(34)35/h3-6,8,10,12,19,23-24,30-31H,7,9,11H2,1-2H3,(H,34,35)/b30-25+,31-26+/t19-,23-/m0/s1
InChIKeyOATYNOIBOFPZMJ-KMFVTKFISA-N
XLogP6.30
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.09
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid (CID 154556301) is 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid is [H]/N=C(\C(F)F)N1/C(=N/[H])[C@H](Cc2ncc(CCC(=O)O)s2)S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc21.
What is the InChIKey of 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is OATYNOIBOFPZMJ-KMFVTKFISA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S2/c1-36-18-5-3-4-15(22(18)37-2)23-16-10-13(27)6-8-17(16)33(26(31)24(28)29)25(30)19(39-23)11-20-32-12-14(38-20)7-9-21(34)35/h3-6,8,10,12,19,23-24,30-31H,7,9,11H2,1-2H3,(H,34,35)/b30-25+,31-26+/t19-,23-/m0/s1.
What are the key properties of 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 595.09 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S,5R)-7-chloro-1-(2,2-difluoroethanimidoyl)-5-(2,3-dimethoxyphenyl)-2-imino-5H-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 154556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).