(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C18H25ClN4O3S — CID 28991427

IUPAC(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C18H25ClN4O3S/c1-23(2)8-7-20-17(26)12-9-13(24)15(25)14-16(12)27-18(22-14)21-11-5-3-10(19)4-6-11/h3-6,12-16,24-25H,7-9H2,1-2H3,(H,20,26)(H,21,22)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyGOPIQDONJBIVCI-XFIYOXNOSA-N
MW412.94 g/mol
LogP1.01
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991427) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991427
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C18H25ClN4O3S/c1-23(2)8-7-20-17(26)12-9-13(24)15(25)14-16(12)27-18(22-14)21-11-5-3-10(19)4-6-11/h3-6,12-16,24-25H,7-9H2,1-2H3,(H,20,26)(H,21,22)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyGOPIQDONJBIVCI-XFIYOXNOSA-N
XLogP1.01
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991427) is (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is GOPIQDONJBIVCI-XFIYOXNOSA-N. The full InChI is InChI=1S/C18H25ClN4O3S/c1-23(2)8-7-20-17(26)12-9-13(24)15(25)14-16(12)27-18(22-14)21-11-5-3-10(19)4-6-11/h3-6,12-16,24-25H,7-9H2,1-2H3,(H,20,26)(H,21,22)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 412.94 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).