(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one

C18H18ClN3O3S — CID 9185717

IUPAC(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O3S/c1-10-14(11(2)22(21-10)13-5-6-26(24,25)9-13)8-16-15-7-12(19)3-4-17(15)20-18(16)23/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,20,23)/b16-8-/t13-/m0/s1
InChIKeyXCBICTGVOPBXMC-TUTDSIAXSA-N
MW391.88 g/mol
LogP3.01
Rot. Bonds2

About (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one (PubChem CID 9185717) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one
PubChem CID9185717
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O3S/c1-10-14(11(2)22(21-10)13-5-6-26(24,25)9-13)8-16-15-7-12(19)3-4-17(15)20-18(16)23/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,20,23)/b16-8-/t13-/m0/s1
InChIKeyXCBICTGVOPBXMC-TUTDSIAXSA-N
XLogP3.01
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one (CID 9185717) is (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The InChIKey is XCBICTGVOPBXMC-TUTDSIAXSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-10-14(11(2)22(21-10)13-5-6-26(24,25)9-13)8-16-15-7-12(19)3-4-17(15)20-18(16)23/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,20,23)/b16-8-/t13-/m0/s1.
What are the key properties of (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one has a molecular weight of 391.88 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 9185717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).