methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C20H22N4O6S — CID 169151437

IUPACmethyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2s1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-10(15(25)22-11(2)18(27)29-6)21-16(26)17-24-13-8-7-12(9-14(13)31-17)23-19(28)30-20(3,4)5/h7-9H,1-2H2,3-6H3,(H,21,26)(H,22,25)(H,23,28)
InChIKeyJSETZIYZDYUEOR-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 169151437) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID169151437
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Namemethyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2s1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-10(15(25)22-11(2)18(27)29-6)21-16(26)17-24-13-8-7-12(9-14(13)31-17)23-19(28)30-20(3,4)5/h7-9H,1-2H2,3-6H3,(H,21,26)(H,22,25)(H,23,28)
InChIKeyJSETZIYZDYUEOR-UHFFFAOYSA-N
XLogP2.69
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151279
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
CID 151100927
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 169151437) is methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2s1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is JSETZIYZDYUEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-10(15(25)22-11(2)18(27)29-6)21-16(26)17-24-13-8-7-12(9-14(13)31-17)23-19(28)30-20(3,4)5/h7-9H,1-2H2,3-6H3,(H,21,26)(H,22,25)(H,23,28).
What are the key properties of methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 446.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 169151437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).