(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate

C20H21NO3S2 — CID 139040154

IUPAC(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate
SMILESC[C@@]12SC(=S)N(c3ccccc3)[C@]1(O)CC(=O)C[C@H]2c1ccccc1.O
InChIInChI=1S/C20H19NO2S2.H2O/c1-19-17(14-8-4-2-5-9-14)12-16(22)13-20(19,23)21(18(24)25-19)15-10-6-3-7-11-15;/h2-11,17,23H,12-13H2,1H3;1H2/t17-,19-,20-;/m0./s1
InChIKeyRGSZKIPEGSUCQS-QEXYDYNRSA-N
MW387.53 g/mol
LogP3.29
Rot. Bonds2

About (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate

(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate (PubChem CID 139040154) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate.

Molecular Properties

Compound Name(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate
PubChem CID139040154
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate
SMILESC[C@@]12SC(=S)N(c3ccccc3)[C@]1(O)CC(=O)C[C@H]2c1ccccc1.O
InChIInChI=1S/C20H19NO2S2.H2O/c1-19-17(14-8-4-2-5-9-14)12-16(22)13-20(19,23)21(18(24)25-19)15-10-6-3-7-11-15;/h2-11,17,23H,12-13H2,1H3;1H2/t17-,19-,20-;/m0./s1
InChIKeyRGSZKIPEGSUCQS-QEXYDYNRSA-N
XLogP3.29
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101083109
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CID 69303844
(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 101116599
2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one
CID 13480526
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
3-methyl-6-phenyl-2-sulfanylidene-1,3-thiazinan-4-one
CID 14142764
(3R,4S)-3-hydroxy-1,4-diphenyl-3-propan-2-ylazetidin-2-one
CID 15419094
4-methyl-4-(oxiran-2-yl)-1-phenyl-1,3-diazetidin-2-one
CID 15371576
(3R,4R)-3-methyl-1,3,4-triphenyl-4-sulfanylazetidin-2-one
CID 102253073
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
CID 14471228

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate?
The IUPAC name of (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate (CID 139040154) is (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate.
What is the SMILES notation for (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate?
The canonical SMILES for (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate is C[C@@]12SC(=S)N(c3ccccc3)[C@]1(O)CC(=O)C[C@H]2c1ccccc1.O.
What is the InChIKey of (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate?
The InChIKey is RGSZKIPEGSUCQS-QEXYDYNRSA-N. The full InChI is InChI=1S/C20H19NO2S2.H2O/c1-19-17(14-8-4-2-5-9-14)12-16(22)13-20(19,23)21(18(24)25-19)15-10-6-3-7-11-15;/h2-11,17,23H,12-13H2,1H3;1H2/t17-,19-,20-;/m0./s1.
What are the key properties of (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate?
(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate has a molecular weight of 387.53 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate is sourced from PubChem (CID 139040154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).