3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

C22H16ClN7O2S2 — CID 135929368

IUPAC3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCOc1ccccc1C1C(Cl)C(=O)N1c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1
InChIInChI=1S/C22H16ClN7O2S2/c1-32-14-9-5-3-7-12(14)18-16(23)20(31)30(18)22-29-26-15(33-22)10-24-21-28-27-17-11-6-2-4-8-13(11)25-19(17)34-21/h2-9,16,18,25H,10H2,1H3/b24-21+
InChIKeyVFXSHNVTWNGHBG-DARPEHSRSA-N
MW510.00 g/mol
LogP3.83
Rot. Bonds5

About 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 135929368) has the molecular formula C22H16ClN7O2S2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID135929368
Molecular FormulaC22H16ClN7O2S2
Molecular Weight510.00 g/mol
Exact Mass509.05
IUPAC Name3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCOc1ccccc1C1C(Cl)C(=O)N1c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1
InChIInChI=1S/C22H16ClN7O2S2/c1-32-14-9-5-3-7-12(14)18-16(23)20(31)30(18)22-29-26-15(33-22)10-24-21-28-27-17-11-6-2-4-8-13(11)25-19(17)34-21/h2-9,16,18,25H,10H2,1H3/b24-21+
InChIKeyVFXSHNVTWNGHBG-DARPEHSRSA-N
XLogP3.83
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 135929368) is 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is COc1ccccc1C1C(Cl)C(=O)N1c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1.
What is the InChIKey of 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is VFXSHNVTWNGHBG-DARPEHSRSA-N. The full InChI is InChI=1S/C22H16ClN7O2S2/c1-32-14-9-5-3-7-12(14)18-16(23)20(31)30(18)22-29-26-15(33-22)10-24-21-28-27-17-11-6-2-4-8-13(11)25-19(17)34-21/h2-9,16,18,25H,10H2,1H3/b24-21+.
What are the key properties of 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 510.00 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 135929368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).